7-[3-(2-fluorophenoxy)azetidine-1-carbonyl]-2-(methoxymethyl)-9-methyl-8H-purine-8-carbaldehyde

C19H20FN5O4 — CID 174667794

IUPAC7-[3-(2-fluorophenoxy)azetidine-1-carbonyl]-2-(methoxymethyl)-9-methyl-8H-purine-8-carbaldehyde
SMILESCOCc1ncc2c(n1)N(C)C(C=O)N2C(=O)N1CC(Oc2ccccc2F)C1
InChIInChI=1S/C19H20FN5O4/c1-23-17(10-26)25(14-7-21-16(11-28-2)22-18(14)23)19(27)24-8-12(9-24)29-15-6-4-3-5-13(15)20/h3-7,10,12,17H,8-9,11H2,1-2H3
InChIKeyRKSUJAILJCKKIZ-UHFFFAOYSA-N
MW401.40 g/mol
LogP1.43
Rot. Bonds5

About 7-[3-(2-fluorophenoxy)azetidine-1-carbonyl]-2-(methoxymethyl)-9-methyl-8H-purine-8-carbaldehyde

7-[3-(2-fluorophenoxy)azetidine-1-carbonyl]-2-(methoxymethyl)-9-methyl-8H-purine-8-carbaldehyde (PubChem CID 174667794) has the molecular formula C19H20FN5O4 and a molecular weight of 401.40 g/mol. Its IUPAC name is 7-[3-(2-fluorophenoxy)azetidine-1-carbonyl]-2-(methoxymethyl)-9-methyl-8H-purine-8-carbaldehyde.

Molecular Properties

Compound Name7-[3-(2-fluorophenoxy)azetidine-1-carbonyl]-2-(methoxymethyl)-9-methyl-8H-purine-8-carbaldehyde
PubChem CID174667794
Molecular FormulaC19H20FN5O4
Molecular Weight401.40 g/mol
Exact Mass401.15
IUPAC Name7-[3-(2-fluorophenoxy)azetidine-1-carbonyl]-2-(methoxymethyl)-9-methyl-8H-purine-8-carbaldehyde
SMILESCOCc1ncc2c(n1)N(C)C(C=O)N2C(=O)N1CC(Oc2ccccc2F)C1
InChIInChI=1S/C19H20FN5O4/c1-23-17(10-26)25(14-7-21-16(11-28-2)22-18(14)23)19(27)24-8-12(9-24)29-15-6-4-3-5-13(15)20/h3-7,10,12,17H,8-9,11H2,1-2H3
InChIKeyRKSUJAILJCKKIZ-UHFFFAOYSA-N
XLogP1.43
TPSA88.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.40
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-(methoxymethyl)-9-methyl-7-[3-[4-(trifluoromethoxy)phenyl]azetidine-1-carbonyl]-8H-purine-8-carbaldehyde
CID 175274119
2-(methoxymethyl)-9-methyl-7-[(3S)-3-(4-methylphenoxy)pyrrolidine-1-carbonyl]-8H-purine-8-carbaldehyde
CID 174782756
2-[(2,6-difluorophenyl)methyl]-9-methyl-7-(pyrrolidine-1-carbonyl)-8H-purine-8-carbaldehyde
CID 174782793
1-[(3S)-3-[3-(2-fluorophenoxy)azetidine-1-carbonyl]piperidin-1-yl]-2-methoxyethanone
CID 97187034
3-(2-fluorophenoxy)-N-[(2R)-1-methoxybutan-2-yl]azetidine-1-carboxamide
CID 126441973
(2S)-2-ethoxy-1-[3-(2-fluorophenoxy)azetidin-1-yl]propan-1-one
CID 126438416
(4R)-4-[3-(2-fluorophenoxy)azetidine-1-carbonyl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
CID 97274959
2-(2-fluorophenoxy)-1-[3-(6-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]ethanone
CID 90637391
2-(2-fluorophenoxy)-1-[3-[(4-methoxy-1,3-benzothiazol-2-yl)oxy]azetidin-1-yl]ethanone
CID 71796263
(4S)-1-tert-butyl-4-[3-(2-fluorophenoxy)azetidine-1-carbonyl]pyrrolidin-2-one
CID 97156288
(1-ethyl-5-methylpyrazol-3-yl)-[3-(2-ethylphenoxy)azetidin-1-yl]methanone
CID 70719596
[2-(3-aminopropoxy)-5-methoxyphenyl]-[3-(2-fluorophenoxy)azetidin-1-yl]methanone
CID 118792922

Frequently Asked Questions

What is the IUPAC name of 7-[3-(2-fluorophenoxy)azetidine-1-carbonyl]-2-(methoxymethyl)-9-methyl-8H-purine-8-carbaldehyde?
The IUPAC name of 7-[3-(2-fluorophenoxy)azetidine-1-carbonyl]-2-(methoxymethyl)-9-methyl-8H-purine-8-carbaldehyde (CID 174667794) is 7-[3-(2-fluorophenoxy)azetidine-1-carbonyl]-2-(methoxymethyl)-9-methyl-8H-purine-8-carbaldehyde.
What is the SMILES notation for 7-[3-(2-fluorophenoxy)azetidine-1-carbonyl]-2-(methoxymethyl)-9-methyl-8H-purine-8-carbaldehyde?
The canonical SMILES for 7-[3-(2-fluorophenoxy)azetidine-1-carbonyl]-2-(methoxymethyl)-9-methyl-8H-purine-8-carbaldehyde is COCc1ncc2c(n1)N(C)C(C=O)N2C(=O)N1CC(Oc2ccccc2F)C1.
What is the InChIKey of 7-[3-(2-fluorophenoxy)azetidine-1-carbonyl]-2-(methoxymethyl)-9-methyl-8H-purine-8-carbaldehyde?
The InChIKey is RKSUJAILJCKKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5O4/c1-23-17(10-26)25(14-7-21-16(11-28-2)22-18(14)23)19(27)24-8-12(9-24)29-15-6-4-3-5-13(15)20/h3-7,10,12,17H,8-9,11H2,1-2H3.
What are the key properties of 7-[3-(2-fluorophenoxy)azetidine-1-carbonyl]-2-(methoxymethyl)-9-methyl-8H-purine-8-carbaldehyde?
7-[3-(2-fluorophenoxy)azetidine-1-carbonyl]-2-(methoxymethyl)-9-methyl-8H-purine-8-carbaldehyde has a molecular weight of 401.40 g/mol, XLogP of 1.43, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(2-fluorophenoxy)azetidine-1-carbonyl]-2-(methoxymethyl)-9-methyl-8H-purine-8-carbaldehyde is sourced from PubChem (CID 174667794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).